4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one

C30H37BrN2O2 — CID 158951631

IUPAC4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
SMILESCc1cccc(C(CC(=O)CC2CCNCC2)c2cn(CC3CCOCC3)c3ccc(Br)cc23)c1
InChIInChI=1S/C30H37BrN2O2/c1-21-3-2-4-24(15-21)27(18-26(34)16-22-7-11-32-12-8-22)29-20-33(19-23-9-13-35-14-10-23)30-6-5-25(31)17-28(29)30/h2-6,15,17,20,22-23,27,32H,7-14,16,18-19H2,1H3
InChIKeyJLMPOAADXCNWLO-UHFFFAOYSA-N
MW537.54 g/mol
LogP6.62
Rot. Bonds8

About 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one

4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one (PubChem CID 158951631) has the molecular formula C30H37BrN2O2 and a molecular weight of 537.54 g/mol. Its IUPAC name is 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one.

Molecular Properties

Compound Name4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
PubChem CID158951631
Molecular FormulaC30H37BrN2O2
Molecular Weight537.54 g/mol
Exact Mass536.20
IUPAC Name4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
SMILESCc1cccc(C(CC(=O)CC2CCNCC2)c2cn(CC3CCOCC3)c3ccc(Br)cc23)c1
InChIInChI=1S/C30H37BrN2O2/c1-21-3-2-4-24(15-21)27(18-26(34)16-22-7-11-32-12-8-22)29-20-33(19-23-9-13-35-14-10-23)30-6-5-25(31)17-28(29)30/h2-6,15,17,20,22-23,27,32H,7-14,16,18-19H2,1H3
InChIKeyJLMPOAADXCNWLO-UHFFFAOYSA-N
XLogP6.62
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.54
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminocyclohexyl)-4-(3-methylphenyl)-4-[1-(piperidin-4-ylmethyl)indol-3-yl]butan-2-one;methane
CID 160968186
4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 162258923
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 157211612
1-(4-aminocyclohexyl)-4-[1-(cyclohexylmethyl)-5-methoxyindol-3-yl]-4-(3-methylphenyl)butan-2-one;hydrochloride
CID 161334455
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
3-[1-(cyclohexylmethyl)-5-fluoroindol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579632
1-[1-(2-cyclohexylethyl)indol-3-yl]-1-(3-methylphenyl)-6-piperidin-4-ylhexan-3-one;hydrochloride
CID 161464168
1-(cyclohexylmethyl)-3-[1-(3-methylphenyl)-4-piperidin-4-ylbutyl]indole
CID 158088466
3-[3-[(4-aminocyclohexyl)amino]-1-(3-methylphenyl)propyl]-1-(oxan-4-ylmethyl)indole-5-carbonitrile;hydrochloride
CID 158568536
5-(4-aminocyclohexyl)-1-[1-(cyclohexylmethyl)indol-3-yl]-1-(3-methylphenyl)pentan-3-one;hydrochloride
CID 158883705
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
CID 142579324

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one?
The IUPAC name of 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one (CID 158951631) is 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one.
What is the SMILES notation for 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one?
The canonical SMILES for 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one is Cc1cccc(C(CC(=O)CC2CCNCC2)c2cn(CC3CCOCC3)c3ccc(Br)cc23)c1.
What is the InChIKey of 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one?
The InChIKey is JLMPOAADXCNWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN2O2/c1-21-3-2-4-24(15-21)27(18-26(34)16-22-7-11-32-12-8-22)29-20-33(19-23-9-13-35-14-10-23)30-6-5-25(31)17-28(29)30/h2-6,15,17,20,22-23,27,32H,7-14,16,18-19H2,1H3.
What are the key properties of 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one?
4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one has a molecular weight of 537.54 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one is sourced from PubChem (CID 158951631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).